5VLR

CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR

Summary for 5VLR

• Entry DOI: 10.2210/pdb5vlr/pdb
• Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, ... (4 entities in total)
• Functional Keywords: lipid kinase, inhibitor, pi3k delta, transferase-transferase inhibitor complex, transferase-transferase regulator complex, transferase/transferase regulator
• Biological source: Homo sapiens (Human); More
• Cellular location: Cytoplasm : O00329
• Total number of polymer chains: 2
• Total formula weight: 137479.04

Authors

Sack, J.S. (deposition date: 2017-04-26, release date: 2017-06-07, Last modification date: 2024-03-13)

• Primary citation: Liu, Q.,Shi, Q.,Marcoux, D.,Batt, D.G.,Cornelius, L.,Qin, L.Y.,Ruan, Z.,Neels, J.,Beaudoin-Bertrand, M.,Srivastava, A.S.,Li, L.,Cherney, R.J.,Gong, H.,Watterson, S.H.,Weigelt, C.,Gillooly, K.M.,McIntyre, K.W.,Xie, J.H.,Obermeier, M.T.,Fura, A.,Sleczka, B.,Stefanski, K.,Fancher, R.M.,Padmanabhan, S.,Rp, T.,Kundu, I.,Rajareddy, K.,Smith, R.,Hennan, J.K.,Xing, D.,Fan, J.,Levesque, P.C.,Ruan, Q.,Pitt, S.,Zhang, R.,Pedicord, D.,Pan, J.,Yarde, M.,Lu, H.,Lippy, J.,Goldstine, C.,Skala, S.,Rampulla, R.A.,Mathur, A.,Gupta, A.,Arunachalam, P.N.,Sack, J.S.,Muckelbauer, J.K.,Cvijic, M.E.,Salter-Cid, L.M.,Bhide, R.S.,Poss, M.A.,Hynes, J.,Carter, P.H.,Macor, J.E.,Ruepp, S.,Schieven, G.L.,Tino, J.A.; Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.; J. Med. Chem., 60:5193-5208, 2017; PubMed: 28541707; DOI: 10.1021/acs.jmedchem.7b00618

Experimental method

X-RAY DIFFRACTION (2.8 Å)